material
HoSi
ID:
mp-12900
DOI:
10.17188/1189254
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.829 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 215.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 248.0 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 210.5 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 240.6 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 89.2 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 297.5 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 248.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 86.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 210.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 210.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 324.8 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 215.2 |
| GaAs (mp-2534) | <1 1 0> | <1 1 1> | 232.0 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 148.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 86.6 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 248.0 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 108.3 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 216.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 240.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 49.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 86.6 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 248.0 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.6 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 108.3 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 290.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 173.2 |
| KCl (mp-23193) | <1 1 1> | <1 1 0> | 215.2 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 210.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 259.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 1> | 148.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 232.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 111.2 |
| CdS (mp-672) | <1 0 0> | <0 1 1> | 259.4 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 223.1 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 65.0 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 223.1 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 346.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 238.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 347.1 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.8 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 248.0 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 297.5 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrCa2In2Ge (mp-619206) | 0.4200 | 0.110 | 4 |
| YSi (mp-9972) | 0.1296 | 0.000 | 2 |
| TbSi (mp-1924) | 0.0581 | 0.000 | 2 |
| LaGe (mp-21345) | 0.0868 | 0.000 | 2 |
| GdSi (mp-601371) | 0.1318 | 0.000 | 2 |
| DySi (mp-1182) | 0.0283 | 0.000 | 2 |
| Zr2CoP (mp-29152) | 0.3804 | 0.000 | 3 |
| Hf2CoP (mp-29154) | 0.3268 | 0.000 | 3 |
| Hf2NiP (mp-5918) | 0.3316 | 0.000 | 3 |
| TmGa2Pd (mp-11392) | 0.4847 | 0.000 | 3 |
| Zr2NiP (mp-29153) | 0.3728 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Si Ho_3 |
Final Energy/Atom-5.8320 eV |
Corrected Energy-46.6561 eV
-46.6561 eV = -46.6561 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 639721
- 154701
- 182230
- 182231
- 182232
- 182233
- 182234
- 639742
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)